Evaluation of bridge function for hard sphere fluid confined in a narrow slit-pore via TMMC Mayer-sampling

The bridge function required to yield a singlet integral equation (IE) up to the second order in density expansion for the hard sphere fluid confined in a slit-pore is evaluated. The slit-fluid bridge function can be divided into wall-particle bridge diagrams with h _b-bond, which were evaluated by recently proposed Transition Matrix Monte Carlo (TMMC) Mayer-sampling method. The bulk-fluid total correlation function h _b(r) used in cluster integrals is determined by solution of the bulk-fluid Ornstein–Zernike (OZ) equation with a hypernetted chain closure (HNC). The calculation is performed for the reduced density of bulk fluid in equilibrium with the fluid in slit-pores from 0.3 to 0.7 with narrow slit width of 3.0σ and 4.0σ. The quantity of the slit-fluid bridge function is assessed by comparison of the density profile obtained from the singlet IE theory and the grand canonical Monte Carlo (GCMC) simulation. Good agreement between the proposed approach and the GCMC data is observed. The reduced normal pressure is also calculated, and agrees well with the simulation data at low to medium densities but becomes a little larger at high density. It is expected that the result can be improved by adding higher order bridge coefficients. The direct evaluation of the slit-fluid bridge function seems to be practical since a great improvement of the quality of the singlet IE theory has been achieved for predicting the structural and thermodynamic properties of fluids confined in narrow slit pores.     

Second-order Percus-Yevick theory for a confined hard-sphere fluid

A fluid of hard spheres confined between two hard walls and in equilibrium with a bulk hard-sphere fluid is studied using a second-order Percus-Yevick approximation. We refer to this approximation as second-order because the correlations that are calculated depend upon the position of two hard spheres in the confined fluid. However, because the correlation functions depend upon the positions of four particles (two hard spheres and two walls treated as giant hard spheres), this is the most demanding application of the second-order theory that has been attempted. When the two walls are far apart, this calculation reduces to our earlier second-order approximation calculations of the properties of hard spheres near a single hard wall. Our earlier calculations showed this approach to be accurate for the single-wall case. In this work we calculate the density profiles and the pressure of the hard-sphere fluid on the walls. We find, by comparison with grand canonical Monte Carlo results, that the second-order approximation is very accurate, even when the two walls have a small separation. We compare with a singlet approximation (in the sense that correlation functions that depend on the position of only one hard sphere are considered). The singlet approach is fairly satisfactory when the two walls are far apart but becomes unsatisfactory when the two walls have a small separation. We also examine a simple theory of the pressure of the confined hard spheres, based on the usual Percus-Yevick theory of hard-sphere mixtures. Given the simplicity of the latter approach the results of this simple (and explicit) theory are surprisingly good.     

Freezing and melting of binary mixtures confined in a nanopore

This paper reports on a Grand Canonical Monte Carlo study of the freezing and melting of Lennard–Jones Ar/Kr mixtures confined in a slit pore composed of two strongly attractive structureless walls. For all molar compositions and temperatures, the pore, which has a width of 1.44?nm, accommodates two contact layers and one inner layer. Different wall/fluid interactions are considered, corresponding to pore walls that have a larger affinity for either Ar or Kr. The solid/liquid phase diagram of the confined mixture is determined and results compared with data for the bulk mixture. The structure of the confined mixture is studied using 2D order parameters and both positional g(r) and bond orientational G₆(r) pair correlation functions. It is found that in the confined solid phase, both the contact and inner layers have a hexagonal crystal structure. It is shown that the freezing temperature of the Ar/Kr confined mixture is higher than the bulk freezing point for all molar compositions. Also, it is found that the freezing temperature becomes larger as the ratio α of the wall/fluid to the fluid/fluid interactions increases, in agreement with previous simulation studies on pure substances confined in nanopores. In the case of pore walls having a stronger affinity for Kr atoms (ε _Ar/W<ε _Kr/W), it is observed that both the contact and inner layers of the confined mixture undergo, at the same temperature, a transition from the liquid phase to the crystal phase. The freezing of Ar/Kr mixtures confined between the walls having a stronger affinity for Ar (ε _Ar/W?>?ε _Kr/W) is more complex: for Kr molar concentration lower than 0.35, we observe the presence of an intermediate state between all layers being 2D hexagonal crystals and all the layers being liquid. This intermediate state consists of a crystalline contact layer and a liquid-like inner layer. It is also shown that the qualitative variations of the increase of freezing temperature with the molar composition depend on the affinity of the pore wall for the different components. These results confirm that, in addition to the parameter α the ratio of the wall/fluid interactions for the two species, η=?_Ar/W/?_Kr/W, is a key variable in determining the freezing and melting behaviour of the confined mixture.     

Integral equation theory of a one dimensional hard-ellipse fluid between hard walls

Density functional theory is used to study the structure of a one dimensional fluid model of hard-ellipse molecules with their axes freely rotating in a plane, confined between hard walls. A simple Hypernetted chain (HNC) approximation is used for the density functional of the fluid and the integral equation for the density is obtained from the grand potential. The only required input is the direct correlation function of the one dimensional hard-ellipse fluid. For this model, the pressure, sum rule and the density at the walls are obtained. The Percus Yevick (PY), for lower density, and HNC, for higher density, integral equations are also solved to obtain the direct correlation function of hard-ellipse model introduced here. We obtain the average density at the wall as well as the radial density profile. We compare these with Monte Carlo simulations of the same model and find reasonable agreement.     

Layering and position-dependent diffusive dynamics of confined fluids

We study the diffusive dynamics of a hard-sphere fluid confined between parallel smooth hard walls. The position-dependent diffusion coefficient normal to the walls is larger in regions of high local packing density. High density regions also have the largest available volume, consistent with the fast local diffusivity. Indeed, local and global diffusivities as a function of the Widom insertion probability approximately collapse onto a master curve. Parallel and average normal diffusivities are strongly coupled at high densities and deviate from bulk fluid behavior.     

约束条件下的硬球流体

利用密度泛函理论和分子动力学方法 ,对处于两平行硬墙之间的硬球流体的密度分布进行了计算 .通过比较两种方法的结果 ,发现在墙之间距离较大时 ,Rosenfeld密度泛函理论的结果与分子动力学模拟的结果符合很好 ;当两堵墙间的距离很小时 ,这两个结果之间存在明显的不一致 .另外 ,还研究了约束条件下密度分布的结构     

The pressure of a hard sphere fluid on a curved surface

Utilizing the integral equation approach to the hard sphere fluid system developed in the preceding paper, the hard sphere-hard wall interaction is studied. For the case of a flat wall, perturbation solutions of the integral equation valid to second and third order in the packing fraction,y, are derived. For a surface of arbitrary curvature, an equation of state valid to second order in the packing fraction is also derived. When applied to very small cavities, it is found that the pressure at high densities is significantly higher than it would be for a flat wall.     

Application of the scaled particle theory to the glass transition of hard spheres

In a previous article [1], an improved approach to the scaled particle theory of Reiss et al. was presented. As a result, we obtained a Padé-like expression of the compressibility factor of the fluid state. That expression contains two parameters p ₁ and p ₂, which we were able to calculate. In this paper we find other sets of values for p ₁ and p ₂. Two of these sets yield equations of state which agree with the simulation results of the glassy states obtained by Woodcock and Speedy. The calculations are based on two assumptions: firstly, that second order phase transitions may occur and secondly, that a hard sphere glass contains a fluid-like and a solid-like part. As an additional result, we found an upper and a lower limit for the fluid densities at which glass transitions may occur.     

Capillary freezing or complete wetting of hard spheres in a planar hard slit?

Extensive simulations of a hard sphere fluid confined between two planar hard walls show the onset of crystalline layers at the walls at about 98.3% of bulk crystallization density rho(f) independent of the wall separations L(z), and is, hence, a single wall phenomenon. As the bulk density far from the wall rho(b) increases, the thickness of the crystalline film appears to increase logarithmically, with (rho(f)-rho(b)) indicating complete wetting by the hard sphere crystal of the wall-fluid interface. Increasing rho(b) further, we observe a jump in the adsorption which depends on L(z) and corresponds to capillary freezing. The formation of crystalline layers below bulk crystallization, the logarithmic growth of the crystalline film, its independence of L(z), and its clear distinction from capillary freezing lend strong evidence for complete wetting by the hard sphere crystal at the wall-fluid interface.     

Natural Convection of Temperature-Sensitive Magnetic Fluids in Porous Media

In this article, natural convection of a temperature-sensitive magnetic fluid in a porous media is studied numerically by using lattice Boltzmann method. Results show that the heat transfer decreases when the ball numbers increase. When the magnetic field is increased, the heat transfer is enhanced; however, the average wall Nusselt number increases at small ball numbers but decreases at large ball numbers due to the induced flow being more likely confined near the bottom walls with a high number of obstacles.     

Triple convective flow of micropolar nanofluids in double lid-driven enclosures partially filled with LTNE porous layer under effects of an inclined magnetic field

In this paper, free, forced and Marangoni convective flows within an open enclosure partially filled with a porous medium under impacts of an inclined magnetic field are investigated. The forced convection is due to the movement of the side walls, the free convection induces from the heated part in the bottom wall and the Marangoni convection is a responsible on the thermal interaction at the free surface (top wall). The flow domain is partially heated from below and partially filled by a porous medium. The local thermal non-equilibrium model (LTNEM) is used to represent the thermal field in the porous layer (bottom layer) while the two-phase model is used to simulated the micropolar nanofluid behavior. Two cases based on the direction of the movement of the side walls are considered, namely, assisting flow (downward lid motion) and opposing flow (upward lid motion). Numerical analysis based on the finite volume method is conducted and the obtained are presented in terms of the streamlines, isotherms, angular velocity, and the cup-mixing temperature θ_cup, the bulk-averaged temperature θ_ave and the average Nusselt numbers. The controlling parameters, in this situation, are the Darcy number Da, the Marangoni number Ma, the Nield number H, the vortex viscosity Δ, the Biot number Bi and the Hartmann number Ha. The results revealed that the increase in the Nield number enhances the cup-mixing temperature θ_cupand bulk-averaged temperature θ_ave regardless the direction of the side walls motion. Also, the average Nusselt number is boosted as the Marangoni number is grown.     

Effect of the induced magnetic field on peristaltic flow of a couple stress fluid

We have analyzed the MHD flow of a conducting couple stress fluid in a slit channel with rhythmically contracting walls. In this analysis we are taking into account the induced magnetic field. Analytical expressions for the stream function, the magnetic force function, the axial pressure gradient, the axial induced magnetic field and the distribution of the current density across the channel are obtained using long wavelength approximation. The results for the pressure rise, the frictional force per wave length, the axial induced magnetic field and distribution of the current density across the channel have been computed numerically and the results were studied for various values of the physical parameters of interest, such as the couple stress parameter γ, the Hartmann number M, the magnetic Reynolds number Rm and the time averaged mean flow rate θ. Contour plots for the stream and magnetic force functions are obtained and the trapping phenomena for the flow field is discussed.     

Analysis of peristaltic flow of Jeffrey six constant nano fluid in a vertical non-uniform tube

Peristaltic flow of non-Newtonian nano fluid through a non-uniform surface has been investigated in this paper. The fluid motion along the wall of the surface is caused by the sinusoidal wave traveling with constant speed. The governing equations are converted into cylindrical coordinate system and assuming low Reynolds number and long wave length partial differential equations are simplified. Analytically solutions of the problem are obtained by utilizing the homotopy perturbation method (HPM). In order to insight the impact of embedded parameters on temperature, concentration and velocity some graphs are plotted for different peristaltic waves. At the end, some observations were made from the graphical presentation that velocity, pressure rise and nano particle concentration are increasing function of thermophoresis parameter N_t while temperature and frictional forces show opposite trend.     

Monte Carlo study of one-dimensional confined fluids with Gay-Berne intermolecular potential

The thermodynamic quantities of a one dimensional system of particles with Gay-Berne model potential confined between walls have been obtained by means of Monte Carlo computer simulations. For a number of temperatures, the systems were considered and their density profiles, order parameter, pressure, configurational temperature and average potential energy per particle are reported. The results show that by decreasing the temperature, the soft particles become more ordered and they align to the walls and also they don’t show any tendency to be near the walls at very low temperatures. We have also changed the structure of the walls by embedding soft ellipses in them, this change increases the total density near the wall whereas, increasing or decreasing the order parameter depend on the angle of embedded ellipses.     

方阱链流体在固液界面分布的密度泛函理论研究

应用Yethiraj的加权密度近似泛函理论研究平板狭缝中方阱链流体的密度分布，系统的Helm holtz自由能泛函分为理想气体的贡献利剩余贡献两部分，其中剩余贡献部分分别采用刘洪 来等人建立的基于空穴相关函数的方阱链流体状态方程和Gil-Villegas等人提出的统计缔合 流体理论状态方程(SAFT-VR)结合简单加权密度近似计算.考察了不同链长、温度、系统密度 和壁面吸引强度下平板狭缝中方阱链流体的密度分布，并与Monte Carlo(MC)模拟结果进行 了比较.结果表明采用不同的状态方程对密度分布的计算有明显的影响，对于受限于硬壁狭 缝中的方阱链流体，温度和密度比较高时，两种状态方程计算的结果均与MC模拟符合得比较 好，在低温和低密度下效果变差，SAFT-VR方程的计算结果更接近于MC模拟结果.对于受限于 方阱壁狭缝中的方阱链流体，由于系统密度分布的非均匀性加强，采用两种状态方程计算的 结果均与MC模拟结果有一定偏差，寻找更合适的权重函数是进一步改进的关键. 关键词： 密度泛函理论 非均匀流体 密度分布 固液界面 方阱链     

Quasi-2D and prewetting transitions of square-well fluids on a square-well substrate

Molecular simulation methodologies are employed to study the first-order transition of variable square-well (SW) fluids on a wide range of weak attractive surfaces. Surface phase diagram of SW fluids of attractive well diameter λ _ff = 1.5, 1.75, 2.0 on a smooth, structureless surface modelled by a SW potential is reported via grand-canonical transition-matrix Monte Carlo (GC-TMMC) and histogram reweighting techniques. Fluids with λ _ff = 1.5 and 1.75 show quasi-2D vapour–liquid phase transition; on the other hand, prewetting transition is visible for a SW fluid with larger well-extent λ _ff = 2.0. The prewetting line, its length, and closeness to the bulk saturation curve are found to depend strongly on the nature of the fluid–fluid and fluid–wall interaction potentials. Boundary tension of surface coexistence films is calculated by two methods. First, the finite size scaling approach of Binder is used to evaluate the boundary tension via GC-TMMC. Second, the results of the boundary tension are verified by virtue of its relation to the pressure tensor components, which are calculated using a NVT-Monte Carlo approach. The results from the two methods are in good agreement. Boundary tension is found to increase with the increase in the wall–fluid interaction range for the quasi-2D system; conversely, boundary tension for thin–thick film, at prewetting transition, decreases with the increase in the wall–fluid interaction range.     

Fluid–fluid phase equilibria in disordered porous media. Nonadditive hard sphere mixture

We report a computer simulation and integral equation study of fluid–fluid phase equilibria of nonadditive hard sphere binary mixture adsorbed in disordered hard sphere matrix. The mixture exhibits phase separation with critical density ρ_c^f lower than its bulk counterpart. It is found that ρ_c^f decreases with increasing both porosity and nonadditivity parameter.     

Free energy studies of freezing in slit pores: an order-parameter approach using Monte Carlo simulation

We report a molecular simulation study of freezing transitions for simple fluids in narrow slit pores. A major stumbling block in previous studies of freezing in pores has been the lack of any method for calculating the free energy difference between the confined solid and liquid phases. Conventional thermodynamic integration methods often fail for confined systems, due to the difficulty in choosing a suitable path of integration. We use a different approach that involves calculating the Landau free energy as a function of a suitable order parameter, using the grand canonical Monte Carlo simulation method. The grand free energy for each phase can then be obtained by one-dimensional integration of the Landau free energy over the order parameter. These calculations are carried out for two types of wall—fluid interaction, a hard wall and a strongly attractive wall modelled on carbon. The grand free energy results for both cases clearly indicate a first order fluid to solid transition. In the case of the attractive carbon wall, there are three phases. Phase A corresponds to all layers having a liquid-like structure; phase B corresponds to the contact layers (the layers adjacent to the two pore walls) being frozen and the rest of the layers being fluid-like; phase C corresponds to all the layers being frozen. Our results for the angular structure function in the individual molecular layers show strong evidence of a transition from a two-dimensional liquid phase to a hexatic phase. This is followed by a transition from the hexatic to a crystal phase.     

The numerical investigation of heat transfer and pressure drop of turbulent flow in a triangular microchannel

In this presentation, the flow and heat transfer inside a microchannel with a triangular section, have been numerically simulated. In this three-dimensional simulation, the flow has been considered turbulent. In order to increase the heat transfer of the channel walls, the semi-truncated and semi-attached ribs have been placed inside the channel and the effect of forms and numbers of ribs has been studied. In this research, the base fluid is Water and the effect of volume fraction of Al₂O₃ nanoparticles on the amount of heat transfer and physics of flow have been investigated. The presented results are including of the distribution of Nusselt number in the channel, friction coefficient and Performance Evaluation Criterion of each different arrangement. The results indicate that, the ribs affect the physics of flow and their influence is absolutely related to Reynolds number of flow. Also, the investigation of the used semi-truncated and semi-attached ribs in Reynolds number indicates that, although heat transfer increases, but more pressure drop arises. Therefore, in this method, in order to improve the heat transfer from the walls of microchannel on the constant heat flux, using the pump is demanded.